Clioquinol C9H5ClINO structure

Flashcard maker : Ben Russell

Molecular Formula C9H5ClINO
Average mass 305.500 Da
Density 2.0±0.1 g/cm3
Boiling Point 350.4±37.0 °C at 760 mmHg
Flash Point 165.7±26.5 °C
Molar Refractivity 61.9±0.3 cm3
Polarizability 24.5±0.5 10-24cm3
Surface Tension 70.1±3.0 dyne/cm
Molar Volume 149.2±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      175 °C (Decomposes) Alfa Aesar
      178.5 °C Jean-Claude Bradley Open Melting Point Dataset 16894, 22055
      175 °C (Decomposes) Alfa Aesar A11137
      179 °C Biosynth Q-200876
      175-183 °C (Literature) LabNetwork LN00194812
    • Experimental Flash Point:

      165.7 °C Biosynth Q-200876
    • Experimental Gravity:

      165.7 g/mL Biosynth Q-200876
    • Experimental Solubility:

      CHCL3:15mg/mL; MedChem Express, HY-14603
      DMSO > 50 mg/mL 1eq. HCl MedChem Express HY-14603
  • Miscellaneous
    • Safety:

      22-24-37-45 Alfa Aesar A11137
      42/43-63 Alfa Aesar A11137
      Danger Alfa Aesar A11137
      Danger Biosynth Q-200876
      GHS06 Biosynth Q-200876
      H301 Biosynth Q-200876
      H334-H361-H317 Alfa Aesar A11137
      Harmful SynQuest 4H01-M-01
      P285-P261-P280-P342+P311-P405-P501a Alfa Aesar A11137
      P301+P310 Biosynth Q-200876
      WARNING: Irreversible damage risk, protect skin/eyes/lungs. Alfa Aesar A11137
    • Target Organs:

      Antibiotic TargetMol T0876
    • Compound Source:

      synthetic Microsource
    • Bio Activity:

      Antifungal MedChem Express HY-14603
      Anti-infection MedChem Express HY-14603
      Anti-infection; MedChem Express HY-14603
      Clioquinol(Iodochlorhydroxyquin) is an antifungal drug and antiprotozoal compound that shows effectivity for Alzheimer’s disease treatment and induce cancer cell death. MedChem Express, HY-14603
      Microbiology ; Virology TargetMol T0876
      Others TargetMol T0876
  • Gas Chromatography
    • Retention Index (Kovats):

      2030 (estimated with error: 89) NIST Spectra mainlib_228564, replib_291233, replib_379504

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 2.0±0.1 g/cm3
Boiling Point: 350.4±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.9±3.0 kJ/mol
Flash Point: 165.7±26.5 °C
Index of Refraction: 1.768
Molar Refractivity: 61.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.86
ACD/LogD (pH 5.5): 2.66
ACD/BCF (pH 5.5): 34.02
ACD/KOC (pH 5.5): 215.54
ACD/LogD (pH 7.4): 2.03
ACD/BCF (pH 7.4): 8.04
ACD/KOC (pH 7.4): 50.96
Polar Surface Area: 33 Å2
Polarizability: 24.5±0.5 10-24cm3
Surface Tension: 70.1±3.0 dyne/cm
Molar Volume: 149.2±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 3.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 365.31 (Adapted Stein & Brown method)
 Melting Pt (deg C): 134.40 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.59E-007 (Modified Grain method)
 MP (exp database): 178.5 deg C
 Subcooled liquid VP: 1.42E-005 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 46.78
 log Kow used: 3.47 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 7.0777 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.23E-011 atm-m3/mole
 Group Method: 5.11E-011 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.085E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.47 (KowWin est)
 Log Kaw used: -9.299 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 12.769
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.2231
 Biowin2 (Non-Linear Model) : 0.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.3289 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.1542 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.4775
 Biowin6 (MITI Non-Linear Model): 0.0000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1328
 Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.00189 Pa (1.42E-005 mm Hg)
 Log Koa (Koawin est ): 12.769
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00158 
 Octanol/air (Koa) model: 1.44 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0541 
 Mackay model : 0.113 
 Octanol/air (Koa) model: 0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 8.5559 E-12 cm3/molecule-sec
 Half-Life = 1.250 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 15.002 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.0833 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 8304
 Log Koc: 3.919 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.575 (BCF = 37.59)
 log Kow used: 3.47 (estimated)

 Volatilization from Water:
 Henry LC: 5.11E-011 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 2.003E+007 hours (8.344E+005 days)
 Half-Life from Model Lake : 2.185E+008 hours (9.103E+006 days)

 Removal In Wastewater Treatment:
 Total removal: 12.37 percent
 Total biodegradation: 0.18 percent
 Total sludge adsorption: 12.19 percent
 Total to Air: 0.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.000458 30 1000 
 Water 11.7 900 1000 
 Soil 87.6 1.8e+003 1000 
 Sediment 0.787 8.1e+003 0 
 Persistence Time: 1.84e+003 hr


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